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BDBM620148

E3L031010
Internal ID: BDB031010
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB031010/BDB031010.sdf
Basic Properties
Compound ID
E3L031010
Internal ID
BDB031010
Molecular formula
C27H40N4O3S
Molecular weight
500.709000
Exact mass
500.282112
XLogP
3.1432
TPSA
90.5400
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
Ki unknown 66.00000000 nM
1 activity record(s) imported
InChIKey
YCUILHYJHGZEQN-MPQLGERFSA-N
SMILES
CCC1(CC)C[C@@H]2SCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2[C@@H]1C(=O)N[C@@H]1CCCc2ccccc21
Aliases
BDBM620148 (preferred) BDBM620148 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM620148 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM620148 Open - 10.7270/Q2X352MT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1(CC)C[C@@H]2SCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2[C@@H]1C(=O)N[C@@H]1CCCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031010/BDB031010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031010/BDB031010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031010/BDB031010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031010/BDB031010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031010/BDB031010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM620148 Ki 66 nM High DOI: 10.7270/Q2X352MT 1